6,8-dihydroxy-3-(2S-hydroxypropyl)-7-methyl-1H-isochromen-1-one
| Internal ID | a51f6eaa-4374-49fc-b8b0-2b4cb93fdbbd |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 6,8-dihydroxy-3-[(2S)-2-hydroxypropyl]-7-methylisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H14O5/c1-6(14)3-9-4-8-5-10(15)7(2)12(16)11(8)13(17)18-9/h4-6,14-16H,3H2,1-2H3/t6-/m0/s1 |
| InChI Key | CYNSEHMNJAFNCN-LURJTMIESA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H14O5 |
| Molecular Weight | 250.25 g/mol |
| Exact Mass | 250.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 6,8-dihydroxy-3-(2S-hydroxypropyl)-7-methyl-1H-isochromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9332 | 93.32% |
| Caco-2 | + | 0.8648 | 86.48% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5925 | 59.25% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.8245 | 82.45% |
| OATP1B3 inhibitior | + | 0.8468 | 84.68% |
| MATE1 inhibitior | - | 0.6800 | 68.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8652 | 86.52% |
| P-glycoprotein inhibitior | - | 0.9195 | 91.95% |
| P-glycoprotein substrate | - | 0.8879 | 88.79% |
| CYP3A4 substrate | - | 0.5800 | 58.00% |
| CYP2C9 substrate | + | 0.6812 | 68.12% |
| CYP2D6 substrate | - | 0.8492 | 84.92% |
| CYP3A4 inhibition | - | 0.6134 | 61.34% |
| CYP2C9 inhibition | - | 0.8367 | 83.67% |
| CYP2C19 inhibition | - | 0.9114 | 91.14% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | - | 0.6712 | 67.12% |
| CYP2C8 inhibition | - | 0.8976 | 89.76% |
| CYP inhibitory promiscuity | - | 0.7856 | 78.56% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6676 | 66.76% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | + | 0.5951 | 59.51% |
| Skin irritation | - | 0.7039 | 70.39% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8305 | 83.05% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5408 | 54.08% |
| skin sensitisation | - | 0.8261 | 82.61% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.8559 | 85.59% |
| Acute Oral Toxicity (c) | III | 0.3806 | 38.06% |
| Estrogen receptor binding | + | 0.5901 | 59.01% |
| Androgen receptor binding | + | 0.7034 | 70.34% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | + | 0.7578 | 75.78% |
| Aromatase binding | + | 0.5370 | 53.70% |
| PPAR gamma | + | 0.7555 | 75.55% |
| Honey bee toxicity | - | 0.9436 | 94.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8400 | 84.00% |
| Fish aquatic toxicity | + | 0.9372 | 93.72% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.82% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.93% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.75% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.31% | 94.73% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.18% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.99% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.55% | 93.65% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.61% | 89.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.51% | 89.34% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.67% | 93.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 137642851 |
| LOTUS | LTS0245414 |
| wikiData | Q104972434 |